The CP2K project : input section HYDRONIUM

Section HYDRONIUM

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%HYDRONIUM.

Section to define the formation of a hydronium as a collective variable. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

OXYGENS
OXYGENS {integer} {integer} ..
Specify indexes of atoms building the coordination variable.
This required keyword expects a list of integers
HYDROGENS
HYDROGENS {integer} {integer} ..
Specify indexes of atoms building the coordination variable.
This required keyword expects a list of integers
ROO
ROO {real}
Specify the ROO parameter in the coordination function.
This optional keyword expects a real. Default value: 3.0000000000000000E+00
variants: R_OO
PNO
pNO {integer}
Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 6
variants: EXPON_NUMERATORA
QNO
qNO {integer}
Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 12
variants: EXPON_DENOMINATORA
ROH
ROH {real}
Specify the ROH parameter in the coordination function.
This optional keyword expects a real. Default value: 3.0000000000000000E+00
variants: R_OH
PNH
pNH {integer}
Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 6
variants: EXPON_NUMERATORB
QNH
qNH {integer}
Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 12
variants: EXPON_DENOMINATORB
NH
NH {real}
Specify the NH parameter in the hydronium function.
This optional keyword expects a real. Default value: 3.0000000000000000E+00
variants: NHTEST
P
p {integer}
Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 8
variants: EXPON_NUMERATOR
Q
q {integer}
Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 16
variants: EXPON_DENOMINATOR
LAMBDA
LAMBDA {real}
Specify the LAMBDA parameter in the hydronium function.
This optional keyword expects a real. Default value: 1.0000000000000000E+01
variants: LAMBDA


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